Structure of PDB 2cwf Chain A Binding Site BS01

Receptor Information
>2cwf Chain A (length=332) Species: 323 (Pseudomonas syringae pv. tomato) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQTVSYPQLIDLLRRIFVVHGTSPEVADVLAENCASAQRDGSHSHGIFRI
PGYLSSLASGWVDGKAVPVVEDVGAAFVRVDACNGFAQPALAAARSLLID
KARSAGVAILAIRGSHHFAALWPDVEPFAEQGLVALSMVNSMTCVVPHGA
RQPLFGTNPIAFGAPRAGGEPIVFDLATSAIAHGDVQIAAREGRLLPAGM
GVDRDGLPTQEPRAILDGGALLPFGGHKGSALSMMVELLAAGLTGGNFSF
EFDWSKHPGAQTPWTGQLLIVIDPDKGAGQHFAQRSEELVRQLHGVGQER
LPGDRRYLERARSMAHGIVIAQADLERLQELA
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2cwf Chain A Residue 2510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2cwf Crystal structures of Delta1-piperideine-2-carboxylate/Delta1-pyrroline-2-carboxylate reductase belonging to a new family of NAD(P)H-dependent oxidoreductases: conformational change, substrate recognition, and stereochemistry of the reaction
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H54 H126 A128 A129 L130 T166 P168 F183 D184 L185 A186 R309 G312 R314
Binding residue
(residue number reindexed from 1)		H45 H117 A119 A120 L121 T157 P159 F174 D175 L176 A177 R300 G303 R305
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H54
Catalytic site (residue number reindexed from 1) H45
Enzyme Commision number 1.4.1.17: N-methylalanine dehydrogenase.
1.5.1.21: 1-piperideine-2-carboxylate/1-pyrroline-2-carboxylate reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0047125 delta1-piperideine-2-carboxylate reductase activity
GO:0050132 N-methylalanine dehydrogenase activity
GO:0050241 pyrroline-2-carboxylate reductase activity
GO:0070401 NADP+ binding
Biological Process
GO:0006560 proline metabolic process
GO:0030416 methylamine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cwf, PDBe:2cwf, PDBj:2cwf
PDBsum2cwf
PubMed16192274
UniProtQ4U331|PY2CR_PSEUB Delta(1)-pyrroline-2-carboxylate/Delta(1)-piperideine-2-carboxylate reductase (Gene Name=dpkA)

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